REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nvy_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.412 55.300 0.187 0.000 0.988 1 M CB 0.000 32.732 32.600 0.220 0.000 1.302 2 I N 0.563 121.199 120.570 0.110 0.000 3.133 2 I HA 0.543 4.713 4.170 -0.000 0.000 0.311 2 I C -0.241 175.694 176.117 -0.304 0.000 1.072 2 I CA -1.751 59.530 61.300 -0.033 0.000 1.015 2 I CB 1.369 39.340 38.000 -0.048 0.000 1.233 2 I HN 0.057 nan 8.210 nan 0.000 0.473 3 V N 1.655 121.116 119.914 -0.756 0.000 2.583 3 V HA -0.002 4.118 4.120 -0.000 0.000 0.302 3 V C -2.145 173.679 176.094 -0.450 0.000 1.033 3 V CA -0.918 60.835 62.300 -0.912 0.000 1.194 3 V CB -1.263 30.202 31.823 -0.597 0.000 0.879 3 V HN 0.566 nan 8.190 nan 0.000 0.482 4 P HA 0.079 nan 4.420 nan 0.000 0.262 4 P C 1.099 178.236 177.300 -0.272 0.000 1.182 4 P CA 0.037 62.955 63.100 -0.304 0.000 0.761 4 P CB 0.654 32.057 31.700 -0.495 0.000 0.795 5 V N 3.730 123.538 119.914 -0.176 0.000 2.231 5 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 5 V C 1.263 177.266 176.094 -0.151 0.000 1.054 5 V CA 1.815 64.037 62.300 -0.129 0.000 1.015 5 V CB -0.577 31.200 31.823 -0.077 0.000 0.638 5 V HN 0.574 nan 8.190 nan 0.000 0.444 6 R N -1.309 119.085 120.500 -0.176 0.000 2.637 6 R HA 0.427 4.767 4.340 -0.000 0.000 0.291 6 R C -0.446 175.672 176.300 -0.305 0.000 0.963 6 R CA -0.549 55.444 56.100 -0.179 0.000 0.901 6 R CB 1.694 31.935 30.300 -0.098 0.000 1.160 6 R HN 0.505 nan 8.270 nan 0.000 0.457 7 C N 4.288 123.436 119.300 -0.254 0.000 2.523 7 C HA 0.012 4.472 4.460 -0.000 0.000 0.406 7 C C 1.648 176.526 174.990 -0.188 0.000 1.449 7 C CA -0.240 58.614 59.018 -0.273 0.000 1.588 7 C CB -1.294 26.363 27.740 -0.137 0.000 2.514 7 C HN 0.877 nan 8.230 nan 0.000 0.606 8 F N 3.633 123.566 119.950 -0.028 0.000 2.011 8 F HA -0.177 4.349 4.527 -0.000 0.000 0.296 8 F C 2.749 178.536 175.800 -0.021 0.000 1.144 8 F CA 2.166 60.154 58.000 -0.021 0.000 1.185 8 F CB -0.942 38.051 39.000 -0.013 0.000 0.961 8 F HN 0.696 nan 8.300 nan 0.000 0.485 9 S N -0.178 115.637 115.700 0.192 0.000 2.380 9 S HA -0.327 4.143 4.470 -0.000 0.000 0.229 9 S C 1.995 176.616 174.600 0.037 0.000 1.050 9 S CA 1.906 60.158 58.200 0.087 0.000 1.100 9 S CB -0.977 62.251 63.200 0.047 0.000 0.984 9 S HN 0.690 nan 8.310 nan 0.000 0.434 10 C N -1.620 117.684 119.300 0.006 0.000 2.937 10 C HA 0.726 5.186 4.460 -0.000 0.000 0.426 10 C C 1.743 176.724 174.990 -0.016 0.000 1.321 10 C CA 0.264 59.273 59.018 -0.014 0.000 2.082 10 C CB -0.048 27.669 27.740 -0.038 0.000 2.834 10 C HN 0.777 nan 8.230 nan 0.000 0.593 11 G N 1.074 109.857 108.800 -0.028 0.000 2.135 11 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.183 11 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.183 11 G C -0.173 174.699 174.900 -0.047 0.000 1.004 11 G CA -0.102 44.978 45.100 -0.035 0.000 0.677 11 G HN 0.534 nan 8.290 nan 0.000 0.512 12 K N 0.757 121.123 120.400 -0.056 0.000 2.489 12 K HA 0.239 4.559 4.320 -0.000 0.000 0.278 12 K C 0.963 177.522 176.600 -0.067 0.000 1.000 12 K CA -0.031 56.223 56.287 -0.056 0.000 1.012 12 K CB 0.874 33.338 32.500 -0.061 0.000 0.903 12 K HN 0.133 nan 8.250 nan 0.000 0.485 13 V N 5.887 125.770 119.914 -0.052 0.000 2.409 13 V HA -0.048 4.072 4.120 -0.000 0.000 0.270 13 V C 1.348 177.405 176.094 -0.063 0.000 1.019 13 V CA 0.155 62.422 62.300 -0.056 0.000 1.066 13 V CB 0.880 32.681 31.823 -0.037 0.000 1.021 13 V HN 0.591 nan 8.190 nan 0.000 0.476 14 V N 4.565 124.422 119.914 -0.094 0.000 3.085 14 V HA 0.118 4.238 4.120 -0.000 0.000 0.245 14 V C 2.170 178.217 176.094 -0.079 0.000 1.114 14 V CA 1.409 63.651 62.300 -0.098 0.000 1.108 14 V CB 0.373 32.104 31.823 -0.153 0.000 0.798 14 V HN 0.915 nan 8.190 nan 0.000 0.471 15 G N 0.811 109.550 108.800 -0.100 0.000 2.882 15 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.206 15 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.206 15 G C 0.870 175.764 174.900 -0.011 0.000 1.155 15 G CA 0.834 45.885 45.100 -0.082 0.000 0.800 15 G HN 0.687 nan 8.290 nan 0.000 0.524 16 D N -0.421 119.981 120.400 0.003 0.000 2.363 16 D HA 0.039 4.679 4.640 -0.000 0.000 0.214 16 D C 1.216 177.549 176.300 0.053 0.000 1.093 16 D CA -0.003 54.013 54.000 0.028 0.000 0.837 16 D CB 0.008 40.815 40.800 0.011 0.000 0.948 16 D HN 0.286 nan 8.370 nan 0.000 0.507 17 K N -0.216 120.229 120.400 0.075 0.000 2.506 17 K HA 0.113 4.433 4.320 -0.000 0.000 0.204 17 K C 0.806 177.519 176.600 0.187 0.000 1.045 17 K CA -0.589 55.755 56.287 0.095 0.000 1.074 17 K CB 0.485 33.017 32.500 0.053 0.000 0.842 17 K HN 0.145 nan 8.250 nan 0.000 0.514 18 W N 2.675 123.977 121.300 0.002 0.000 2.525 18 W HA -0.052 4.608 4.660 -0.000 0.000 0.288 18 W C 1.054 177.644 176.519 0.118 0.000 1.200 18 W CA 1.081 58.456 57.345 0.050 0.000 1.349 18 W CB 0.463 29.911 29.460 -0.019 0.000 1.102 18 W HN 0.081 nan 8.180 nan 0.000 0.558 19 E N 0.613 120.789 120.200 -0.041 0.000 2.072 19 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 19 E C 2.134 178.640 176.600 -0.157 0.000 0.982 19 E CA 1.666 57.965 56.400 -0.168 0.000 0.803 19 E CB -0.648 29.037 29.700 -0.026 0.000 0.755 19 E HN 0.080 nan 8.360 nan 0.000 0.453 20 S N 1.075 116.744 115.700 -0.053 0.000 2.382 20 S HA -0.213 4.256 4.470 -0.000 0.000 0.228 20 S C 1.866 176.442 174.600 -0.039 0.000 1.027 20 S CA 1.311 59.492 58.200 -0.033 0.000 0.991 20 S CB -0.492 62.716 63.200 0.014 0.000 0.823 20 S HN 0.370 nan 8.310 nan 0.000 0.469 21 Y N 2.282 122.479 120.300 -0.172 0.000 2.133 21 Y HA -0.044 4.506 4.550 -0.000 0.000 0.287 21 Y C 1.967 177.688 175.900 -0.298 0.000 1.134 21 Y CA 0.922 58.906 58.100 -0.194 0.000 1.133 21 Y CB -0.629 37.740 38.460 -0.151 0.000 0.987 21 Y HN 0.052 nan 8.280 nan 0.000 0.502 22 L N 1.199 122.082 121.223 -0.568 0.000 2.081 22 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 22 L C 1.993 178.635 176.870 -0.380 0.000 1.080 22 L CA 1.669 56.153 54.840 -0.593 0.000 0.754 22 L CB -1.507 40.188 42.059 -0.607 0.000 0.893 22 L HN 0.332 nan 8.230 nan 0.000 0.433 23 N N -0.701 117.834 118.700 -0.274 0.000 2.092 23 N HA -0.102 4.638 4.740 -0.000 0.000 0.189 23 N C 1.886 177.281 175.510 -0.192 0.000 1.040 23 N CA 0.902 53.840 53.050 -0.187 0.000 0.845 23 N CB -0.421 37.993 38.487 -0.122 0.000 1.017 23 N HN 0.217 nan 8.380 nan 0.000 0.426 24 L N 0.519 121.628 121.223 -0.189 0.000 2.270 24 L HA -0.198 4.142 4.340 -0.000 0.000 0.217 24 L C 1.799 178.539 176.870 -0.218 0.000 1.107 24 L CA 0.786 55.529 54.840 -0.162 0.000 0.772 24 L CB -0.222 41.770 42.059 -0.111 0.000 0.902 24 L HN 0.244 nan 8.230 nan 0.000 0.439 25 L N -1.742 119.286 121.223 -0.325 0.000 2.187 25 L HA -0.107 4.233 4.340 -0.000 0.000 0.197 25 L C 2.475 179.225 176.870 -0.200 0.000 1.090 25 L CA 0.834 55.487 54.840 -0.311 0.000 0.781 25 L CB -0.489 41.293 42.059 -0.463 0.000 0.956 25 L HN 0.259 nan 8.230 nan 0.000 0.463 26 Q N 0.535 120.219 119.800 -0.193 0.000 1.984 26 Q HA -0.169 4.171 4.340 -0.000 0.000 0.196 26 Q C 1.913 177.853 176.000 -0.101 0.000 0.975 26 Q CA 1.446 57.169 55.803 -0.133 0.000 0.827 26 Q CB 0.147 28.808 28.738 -0.129 0.000 0.894 26 Q HN 0.449 nan 8.270 nan 0.000 0.438 27 E N 0.235 120.376 120.200 -0.099 0.000 2.152 27 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 27 E C 0.483 177.043 176.600 -0.067 0.000 0.983 27 E CA 1.141 57.496 56.400 -0.074 0.000 0.818 27 E CB 0.174 29.832 29.700 -0.069 0.000 0.758 27 E HN 0.399 nan 8.360 nan 0.000 0.467 28 D N 0.242 120.595 120.400 -0.078 0.000 2.424 28 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 28 D C -0.555 175.706 176.300 -0.064 0.000 1.150 28 D CA -0.033 53.929 54.000 -0.064 0.000 0.831 28 D CB 0.119 40.883 40.800 -0.061 0.000 0.981 28 D HN 0.041 nan 8.370 nan 0.000 0.500 29 E N 0.407 120.563 120.200 -0.073 0.000 2.282 29 E HA -0.237 4.113 4.350 -0.000 0.000 0.228 29 E C -0.202 176.360 176.600 -0.063 0.000 1.314 29 E CA 0.191 56.551 56.400 -0.068 0.000 0.716 29 E CB -0.961 28.709 29.700 -0.050 0.000 1.167 29 E HN 0.486 nan 8.360 nan 0.000 0.372 30 L N 1.076 122.252 121.223 -0.078 0.000 2.439 30 L HA 0.185 4.525 4.340 -0.000 0.000 0.259 30 L C 0.993 177.821 176.870 -0.070 0.000 1.129 30 L CA -0.475 54.327 54.840 -0.064 0.000 0.803 30 L CB 0.589 42.612 42.059 -0.061 0.000 1.161 30 L HN 0.132 nan 8.230 nan 0.000 0.462 31 D N 0.402 120.780 120.400 -0.037 0.000 2.175 31 D HA 0.069 4.709 4.640 -0.000 0.000 0.248 31 D C 0.284 176.591 176.300 0.010 0.000 1.047 31 D CA -0.454 53.535 54.000 -0.019 0.000 0.883 31 D CB 1.721 42.522 40.800 0.002 0.000 1.180 31 D HN 0.447 nan 8.370 nan 0.000 0.438 32 E N 1.953 122.178 120.200 0.042 0.000 2.114 32 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 32 E C 2.092 178.797 176.600 0.176 0.000 1.008 32 E CA 1.905 58.409 56.400 0.173 0.000 0.810 32 E CB -0.620 29.219 29.700 0.233 0.000 0.739 32 E HN 0.775 nan 8.360 nan 0.000 0.456 33 G N 0.113 108.977 108.800 0.106 0.000 2.446 33 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 33 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 33 G C 1.659 176.605 174.900 0.076 0.000 1.168 33 G CA 1.667 46.819 45.100 0.085 0.000 0.771 33 G HN 0.348 nan 8.290 nan 0.000 0.551 34 T N 1.591 116.180 114.554 0.059 0.000 2.770 34 T HA 0.162 4.512 4.350 -0.000 0.000 0.263 34 T C 2.810 177.545 174.700 0.059 0.000 1.039 34 T CA 1.371 63.498 62.100 0.045 0.000 1.142 34 T CB -0.448 68.434 68.868 0.024 0.000 0.868 34 T HN 0.367 nan 8.240 nan 0.000 0.435 35 A N 1.807 124.670 122.820 0.073 0.000 1.883 35 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 35 A C 2.338 180.023 177.584 0.168 0.000 1.186 35 A CA 1.376 53.471 52.037 0.097 0.000 0.624 35 A CB -1.055 17.979 19.000 0.056 0.000 0.822 35 A HN 0.482 nan 8.150 nan 0.000 0.444 36 L N -0.310 121.038 121.223 0.208 0.000 2.131 36 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 36 L C 2.673 179.589 176.870 0.077 0.000 1.092 36 L CA 1.401 56.324 54.840 0.137 0.000 0.759 36 L CB -0.389 41.725 42.059 0.092 0.000 0.903 36 L HN 0.316 nan 8.230 nan 0.000 0.435 37 S N -0.667 115.075 115.700 0.070 0.000 2.428 37 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 37 S C 2.023 176.647 174.600 0.040 0.000 1.014 37 S CA 0.727 58.956 58.200 0.048 0.000 0.957 37 S CB -0.096 63.131 63.200 0.044 0.000 0.784 37 S HN 0.372 nan 8.310 nan 0.000 0.499 38 R N 0.844 121.372 120.500 0.047 0.000 2.090 38 R HA 0.165 4.505 4.340 -0.000 0.000 0.228 38 R C 1.699 178.021 176.300 0.036 0.000 1.110 38 R CA 0.718 56.840 56.100 0.036 0.000 0.973 38 R CB -0.373 29.946 30.300 0.032 0.000 0.869 38 R HN 0.351 nan 8.270 nan 0.000 0.440 39 L N -0.095 121.159 121.223 0.052 0.000 2.633 39 L HA -0.001 4.339 4.340 -0.000 0.000 0.235 39 L C 1.360 178.243 176.870 0.022 0.000 1.163 39 L CA 0.865 55.731 54.840 0.043 0.000 0.859 39 L CB -0.267 41.829 42.059 0.061 0.000 0.973 39 L HN 0.549 nan 8.230 nan 0.000 0.451 40 G N 0.013 108.825 108.800 0.020 0.000 2.234 40 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 40 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 40 G C 0.354 175.255 174.900 0.002 0.000 0.997 40 G CA -0.233 44.872 45.100 0.008 0.000 0.623 40 G HN 0.237 nan 8.290 nan 0.000 0.514 41 L N 1.817 123.040 121.223 0.001 0.000 2.699 41 L HA 0.217 4.556 4.340 -0.000 0.000 0.283 41 L C 1.890 178.761 176.870 0.002 0.000 1.166 41 L CA 0.942 55.776 54.840 -0.010 0.000 1.043 41 L CB 0.136 42.185 42.059 -0.017 0.000 1.369 41 L HN 0.554 nan 8.230 nan 0.000 0.462 42 K N 3.840 124.236 120.400 -0.007 0.000 2.313 42 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 42 K C 0.502 177.100 176.600 -0.003 0.000 1.061 42 K CA -0.291 55.998 56.287 0.004 0.000 0.980 42 K CB 0.326 32.828 32.500 0.003 0.000 0.888 42 K HN 0.519 nan 8.250 nan 0.000 0.502 43 R N 1.247 121.715 120.500 -0.054 0.000 2.297 43 R HA 0.135 4.475 4.340 -0.000 0.000 0.308 43 R C 0.465 176.676 176.300 -0.149 0.000 1.029 43 R CA -0.670 55.343 56.100 -0.145 0.000 0.929 43 R CB -0.053 30.111 30.300 -0.227 0.000 1.046 43 R HN 0.151 nan 8.270 nan 0.000 0.461 44 Y N 1.257 121.564 120.300 0.012 0.000 2.283 44 Y HA -0.306 4.244 4.550 -0.000 0.000 0.285 44 Y C 2.158 178.068 175.900 0.017 0.000 1.176 44 Y CA 0.846 58.955 58.100 0.015 0.000 1.229 44 Y CB -1.284 37.188 38.460 0.019 0.000 0.975 44 Y HN 0.768 nan 8.280 nan 0.000 0.537 45 C N -0.249 118.900 119.300 -0.253 0.000 2.403 45 C HA -0.221 4.239 4.460 -0.000 0.000 0.277 45 C C 2.404 177.378 174.990 -0.028 0.000 1.248 45 C CA 0.738 59.698 59.018 -0.097 0.000 1.762 45 C CB -1.742 25.884 27.740 -0.191 0.000 2.014 45 C HN 0.732 nan 8.230 nan 0.000 0.486 46 C N 0.532 119.796 119.300 -0.060 0.000 2.590 46 C HA 0.166 4.626 4.460 -0.000 0.000 0.272 46 C C 2.980 177.946 174.990 -0.040 0.000 1.338 46 C CA 0.195 59.178 59.018 -0.058 0.000 1.746 46 C CB -1.170 26.528 27.740 -0.069 0.000 2.020 46 C HN 0.644 nan 8.230 nan 0.000 0.531 47 R N 2.197 122.698 120.500 0.001 0.000 2.055 47 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 47 R C 2.321 178.632 176.300 0.017 0.000 1.143 47 R CA 1.628 57.736 56.100 0.013 0.000 0.945 47 R CB -0.557 29.782 30.300 0.064 0.000 0.841 47 R HN 0.541 nan 8.270 nan 0.000 0.429 48 R N 0.883 121.424 120.500 0.068 0.000 2.185 48 R HA -0.175 4.165 4.340 -0.000 0.000 0.247 48 R C 1.937 178.268 176.300 0.051 0.000 1.159 48 R CA 1.677 57.825 56.100 0.080 0.000 0.988 48 R CB -0.620 29.755 30.300 0.125 0.000 0.871 48 R HN 0.084 nan 8.270 nan 0.000 0.458 49 M N 0.748 120.347 119.600 -0.000 0.000 2.180 49 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 49 M C 1.925 178.179 176.300 -0.076 0.000 1.071 49 M CA 1.679 56.932 55.300 -0.079 0.000 1.096 49 M CB -0.349 32.146 32.600 -0.175 0.000 1.276 49 M HN 0.227 nan 8.290 nan 0.000 0.426 50 I N -0.472 120.035 120.570 -0.106 0.000 2.233 50 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 50 I C 2.383 178.480 176.117 -0.033 0.000 1.093 50 I CA 1.108 62.337 61.300 -0.118 0.000 1.380 50 I CB -1.561 36.258 38.000 -0.302 0.000 1.067 50 I HN 0.373 nan 8.210 nan 0.000 0.413 51 L N 0.654 121.844 121.223 -0.055 0.000 2.191 51 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 51 L C 2.131 179.073 176.870 0.121 0.000 1.103 51 L CA 1.920 56.795 54.840 0.059 0.000 0.769 51 L CB -0.817 41.281 42.059 0.065 0.000 0.908 51 L HN 0.085 nan 8.230 nan 0.000 0.438 52 T N -1.325 113.285 114.554 0.094 0.000 3.054 52 T HA -0.033 4.317 4.350 -0.000 0.000 0.259 52 T C 0.708 175.454 174.700 0.077 0.000 1.092 52 T CA 0.093 62.246 62.100 0.088 0.000 1.121 52 T CB -0.520 68.402 68.868 0.089 0.000 0.912 52 T HN 0.477 nan 8.240 nan 0.000 0.489 53 H N 1.671 120.729 119.070 -0.020 0.000 2.928 53 H HA 0.226 4.782 4.556 -0.000 0.000 0.338 53 H C -1.102 174.169 175.328 -0.095 0.000 1.047 53 H CA 0.416 56.390 56.048 -0.123 0.000 1.435 53 H CB 0.426 29.986 29.762 -0.338 0.000 1.428 53 H HN -0.042 nan 8.280 nan 0.000 0.590 54 V N 5.518 124.858 119.914 -0.955 0.000 2.409 54 V HA -0.009 4.111 4.120 -0.000 0.000 0.291 54 V C 0.143 175.645 176.094 -0.987 0.000 1.020 54 V CA -0.675 61.210 62.300 -0.690 0.000 0.848 54 V CB 1.441 33.094 31.823 -0.282 0.000 0.990 54 V HN 0.789 nan 8.190 nan 0.000 0.430 55 D N 3.609 123.642 120.400 -0.612 0.000 3.134 55 D HA 0.284 4.924 4.640 -0.000 0.000 0.248 55 D C 1.405 177.592 176.300 -0.188 0.000 1.273 55 D CA 0.092 53.942 54.000 -0.250 0.000 0.904 55 D CB 0.065 40.955 40.800 0.151 0.000 1.089 55 D HN 0.544 nan 8.370 nan 0.000 0.478 56 L N 0.493 121.537 121.223 -0.299 0.000 2.351 56 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 56 L C 2.199 178.542 176.870 -0.878 0.000 1.127 56 L CA 0.535 55.045 54.840 -0.550 0.000 0.786 56 L CB -0.415 41.313 42.059 -0.551 0.000 0.914 56 L HN 0.458 nan 8.230 nan 0.000 0.443 57 I N -0.029 120.315 120.570 -0.377 0.000 2.208 57 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 57 I C 2.369 178.438 176.117 -0.080 0.000 1.097 57 I CA 1.506 62.748 61.300 -0.097 0.000 1.363 57 I CB -0.067 38.012 38.000 0.131 0.000 1.051 57 I HN 0.207 nan 8.210 nan 0.000 0.413 58 E N 0.720 120.880 120.200 -0.067 0.000 2.463 58 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 58 E C 1.737 178.296 176.600 -0.068 0.000 1.045 58 E CA 0.855 57.246 56.400 -0.015 0.000 0.872 58 E CB -0.006 29.712 29.700 0.030 0.000 0.797 58 E HN 0.587 nan 8.360 nan 0.000 0.538 59 K N -1.094 119.194 120.400 -0.187 0.000 2.348 59 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 59 K C 1.361 177.979 176.600 0.029 0.000 1.052 59 K CA -0.048 56.144 56.287 -0.159 0.000 1.004 59 K CB 0.310 32.675 32.500 -0.225 0.000 0.873 59 K HN -0.044 nan 8.250 nan 0.000 0.523 60 F N 0.779 120.820 119.950 0.151 0.000 2.335 60 F HA 0.070 4.597 4.527 0.000 0.000 0.296 60 F C 1.326 177.253 175.800 0.213 0.000 1.091 60 F CA 0.526 58.680 58.000 0.255 0.000 1.399 60 F CB -0.341 38.752 39.000 0.154 0.000 1.067 60 F HN -0.130 nan 8.300 nan 0.000 0.520 61 L N -0.063 121.322 121.223 0.270 0.000 2.693 61 L HA 0.063 4.403 4.340 -0.000 0.000 0.242 61 L C 1.763 178.687 176.870 0.090 0.000 1.157 61 L CA 0.394 55.334 54.840 0.167 0.000 0.929 61 L CB -0.429 41.700 42.059 0.116 0.000 1.103 61 L HN 0.046 nan 8.230 nan 0.000 0.430 62 R N -1.682 118.843 120.500 0.042 0.000 2.307 62 R HA 0.151 4.491 4.340 -0.000 0.000 0.200 62 R C -0.022 176.183 176.300 -0.159 0.000 0.893 62 R CA -0.062 55.973 56.100 -0.108 0.000 1.042 62 R CB 0.385 30.550 30.300 -0.224 0.000 1.059 62 R HN 0.179 nan 8.270 nan 0.000 0.530 63 Y N 0.455 120.803 120.300 0.080 0.000 2.298 63 Y HA 0.021 4.571 4.550 -0.000 0.000 0.329 63 Y C 1.530 177.460 175.900 0.049 0.000 1.293 63 Y CA -0.265 57.873 58.100 0.063 0.000 1.388 63 Y CB 0.490 38.993 38.460 0.071 0.000 1.309 63 Y HN -0.182 nan 8.280 nan 0.000 0.544 64 N N 0.375 119.194 118.700 0.198 0.000 2.132 64 N HA 0.051 4.791 4.740 -0.000 0.000 0.187 64 N C -1.734 173.831 175.510 0.092 0.000 1.038 64 N CA 0.662 53.779 53.050 0.111 0.000 0.846 64 N CB -0.853 37.683 38.487 0.081 0.000 1.012 64 N HN 0.618 nan 8.380 nan 0.000 0.429 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.131 63.100 0.051 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000